Standard questions: Did you apply all bug fixes? Did all of the tests pass?
All the best,
Jason
On Thu, Aug 19, 2010 at 2:32 PM, Sasha Buzko <obuzko.ucla.edu> wrote:
> Hi all,
> I'm getting a division by zero error when trying to run mmpbsa.pl on a
> new 8-GPU host. The input/executables in question run perfectly fine on
> another computer, so my guess is that the new server is missing
> something in its configuration.
> Both new and reference systems use the same executables and share the
> same environment variables. All fortran libraries are accessible (Intel)
> and MKL is visible. The system is a CentOS 5.5, kernel 2.6.18-194.el5.
> pmemd.cuda ran with no issues.
>
> Here's the error message:
>
> [sasha.shasta cuda.7]$ /data/amber9/exe/mm_pbsa.pl
> /scratch/cuda.7/mmpbsa/binding.in > /scratch/cuda.7/mmpbsa/energy.log
> forrtl: severe (71): integer divide by zero
> Image PC Routine Line
> Source
> sander 000000000092D060 Unknown Unknown Unknown
> sander 0000000000927E31 Unknown Unknown Unknown
> sander 00000000004457E2 Unknown Unknown Unknown
> sander 00000000006BBD12 Unknown Unknown Unknown
> sander 00000000004B91B8 Unknown Unknown Unknown
> sander 00000000004AA77E Unknown Unknown Unknown
> sander 00000000004A6700 Unknown Unknown Unknown
> sander 00000000004002FE Unknown Unknown Unknown
> sander 0000000000EBA3B0 Unknown Unknown Unknown
> sander 00000000004001E9 Unknown Unknown Unknown
> /data/amber9/exe/sander -O -i sander_com.in -o sander_com.1.out
> -c /scratch/cuda.7/mmpbsa/snapshot_com.crd.1 -p
> /scratch/cuda.7/complex.prmtop not successful
>
>
> No other errors are logged. Can anyone suggest a possible source of this
> error?
> Thanks in advance
>
> Sasha
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Aug 19 2010 - 12:30:04 PDT
